4-{4-[(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 493656
• Molecular Formular: C27H34N6O2
• Molecular Mass: 474.59786
• Monoisotopic Mass: 474.27432436
• SMILES: n12c(nc(c1)CCNC1CCN(c3ccc(C(=O)N[C@@H]4C(=O)NCCCC4)cc3)CC1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1nc2n(c1)cccc2)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H34N6O2/c34-26(31-24-5-1-3-14-29-27(24)35)20-7-9-23(10-8-20)32-17-12-21(13-18-32)28-15-11-22-19-33-16-4-2-6-25(33)30-22/h2,4,6-10,16,19,21,24,28H,1,3,5,11-15,17-18H2,(H,29,35)(H,31,34)/t24-/m0/s1
• InChIKey: XMPCJIDAPZFXFH-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 4-{4-[(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 4-{4-[(2-imidazo[1,2-a]pyridin-2-ylethyl)amino]-1-piperidinyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877527
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1136205
• LogD (pH = 7.4): -0.8792862
• Log P: 1.5856647
• Molar Refractivity: 137.9771 cm^3
• Polarizability: 51.992702 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.73
• LOG S: -5.31
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 7